(6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol

• ChemBase ID: 177624
• Molecular Formular: C19H25NOS
• Molecular Mass: 315.4729
• Monoisotopic Mass: 315.16568543
• SMILES: c1cc(c2c(c1)C[C@@H](CC2)N(CCc1cccs1)CCC)O
• Canonical SMILES: CCCN([C@@H]1CCc2c(C1)cccc2O)CCc1cccs1
• InChI: InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m1/s1
• InChIKey: KFQYTPMOWPVWEJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: (6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
• Synonyms: (6R)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol; (+)-N 0437; N 0924; ent-Rotigotine

Database IDs

• CAS Number: 112835-48-0
• PubChem SID: 164233534
• PubChem CID: 9904975

CALCULATED PROPERTIES

• Acid pKa: 10.030946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.758364
• LogD (pH = 7.4): 2.214749
• Log P: 4.339128
• Molar Refractivity: 94.5579 cm^3
• Polarizability: 36.32044 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R700705

It is a non-ergot dopamine agonist drug and is indicated for the treatment of Parkinson’s disease.

REFERENCES

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• Edgar, D., et al.: J. Pharmacol. Exp. Ther., 283, 757 (1989)
• Ferreira, J., et al.: Lancet, 355, 1333 (1989)
• Arnulf, I., et al.: Neurology, 58, 1019 (1989)
• Wisor, J., et al.: Neuroscience, 132,